[4-[2-[[3-(methoxymethoxy)-1-adamantyl]oxy]-2-oxoethoxy]phenyl]-diphenylsulfanium

C32H35O5S+ — CID 59602076

IUPAC[4-[2-[[3-(methoxymethoxy)-1-adamantyl]oxy]-2-oxoethoxy]phenyl]-diphenylsulfanium
SMILESCOCOC12CC3CC(C1)CC(OC(=O)COc1ccc([S+](c4ccccc4)c4ccccc4)cc1)(C3)C2
InChIInChI=1S/C32H35O5S/c1-34-23-36-31-17-24-16-25(18-31)20-32(19-24,22-31)37-30(33)21-35-26-12-14-29(15-13-26)38(27-8-4-2-5-9-27)28-10-6-3-7-11-28/h2-15,24-25H,16-23H2,1H3/q+1
InChIKeyUVNOALJMVXAFMZ-UHFFFAOYSA-N
MW531.69 g/mol
LogP6.42
Rot. Bonds10

About [4-[2-[[3-(methoxymethoxy)-1-adamantyl]oxy]-2-oxoethoxy]phenyl]-diphenylsulfanium

[4-[2-[[3-(methoxymethoxy)-1-adamantyl]oxy]-2-oxoethoxy]phenyl]-diphenylsulfanium (PubChem CID 59602076) has the molecular formula C32H35O5S+ and a molecular weight of 531.69 g/mol. Its IUPAC name is [4-[2-[[3-(methoxymethoxy)-1-adamantyl]oxy]-2-oxoethoxy]phenyl]-diphenylsulfanium.

Molecular Properties

Compound Name[4-[2-[[3-(methoxymethoxy)-1-adamantyl]oxy]-2-oxoethoxy]phenyl]-diphenylsulfanium
PubChem CID59602076
Molecular FormulaC32H35O5S+
Molecular Weight531.69 g/mol
Exact Mass531.22
IUPAC Name[4-[2-[[3-(methoxymethoxy)-1-adamantyl]oxy]-2-oxoethoxy]phenyl]-diphenylsulfanium
SMILESCOCOC12CC3CC(C1)CC(OC(=O)COc1ccc([S+](c4ccccc4)c4ccccc4)cc1)(C3)C2
InChIInChI=1S/C32H35O5S/c1-34-23-36-31-17-24-16-25(18-31)20-32(19-24,22-31)37-30(33)21-35-26-12-14-29(15-13-26)38(27-8-4-2-5-9-27)28-10-6-3-7-11-28/h2-15,24-25H,16-23H2,1H3/q+1
InChIKeyUVNOALJMVXAFMZ-UHFFFAOYSA-N
XLogP6.42
TPSA53.99 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500531.69
LogP ≤ 56.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'charged_oxygen_or_sulfur_atoms', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

[4-[2-(1-adamantyloxy)-2-oxoethoxy]phenyl]-diphenylsulfanium
CID 140821766
[4-[2-[[3,5-bis(methoxymethoxy)-1-adamantyl]oxy]-2-oxoethoxy]phenyl]-diphenylsulfanium;[4-[2-[[3,5-bis[(2-methylpropan-2-yl)oxycarbonyloxy]-1-adamantyl]oxy]-2-oxoethoxy]phenyl]-diphenylsulfanium;[4-[2-[[3-hydroxy-5-(methoxymethoxy)-1-adamantyl]oxy]-2-oxoethoxy]phenyl]-diphenylsulfanium;[4-[2-[[3-[(2-methylpropan-2-yl)oxycarbonyloxy]-1-adamantyl]methoxy]-2-oxoethoxy]phenyl]-diphenylsulfanium;[4-[2-[[3-[(2-methylpropan-2-yl)oxycarbonyloxy]-1-adamantyl]oxy]-2-oxoethoxy]phenyl]-diphenylsulfanium
CID 159381141
[4-[2-[[3-[2-(2-methylprop-2-enoyloxy)propan-2-yl]-1-adamantyl]oxy]-2-oxoethoxy]phenyl]-diphenylsulfanium
CID 58491431
(3-hydroxy-1-adamantyl) 2-(4-acetylphenoxy)acetate
CID 163756786
[4-(2-oxo-2-spiro[1,3-dithiolane-2,4'-adamantane]-1'-yloxyethoxy)phenyl]-diphenylsulfanium
CID 58108100
[4-[2-oxo-2-[(2-propan-2-yl-2-adamantyl)oxy]ethoxy]phenyl]-diphenylsulfanium
CID 59602482
[4-[2-(1-methylcyclopentyl)oxy-2-oxoethoxy]phenyl]-diphenylsulfanium
CID 59602382
[4-[2-(3,5-dimethyl-1-adamantyl)-2-oxoethoxy]phenyl]-diphenylsulfanium
CID 59602115
[4-[2-(1-ethynylcyclobutyl)oxy-2-oxoethoxy]phenyl]-diphenylsulfanium
CID 169051335
[4-[2-[2-(2,2-dimethylbutanoyloxy)acetyl]oxyacetyl]oxyphenyl]-diphenylsulfanium;[4-[[3-(2,2-dimethylbutanoyloxy)-1-adamantyl]oxy]phenyl]-diphenylsulfanium
CID 158725266
[4-[(4-hydroxyphenyl)methoxy]phenyl]-diphenylsulfanium;(2-methyl-2-adamantyl) 2-chloroacetate;[4-[[4-[2-[(2-methyl-2-adamantyl)oxy]-2-oxoethoxy]phenyl]methoxy]phenyl]-diphenylsulfanium;dichloride
CID 167625469
[4-(3-carboxyadamantane-1-carbonyl)oxyphenyl]-diphenylsulfanium
CID 164747400

Frequently Asked Questions

What is the IUPAC name of [4-[2-[[3-(methoxymethoxy)-1-adamantyl]oxy]-2-oxoethoxy]phenyl]-diphenylsulfanium?
The IUPAC name of [4-[2-[[3-(methoxymethoxy)-1-adamantyl]oxy]-2-oxoethoxy]phenyl]-diphenylsulfanium (CID 59602076) is [4-[2-[[3-(methoxymethoxy)-1-adamantyl]oxy]-2-oxoethoxy]phenyl]-diphenylsulfanium.
What is the SMILES notation for [4-[2-[[3-(methoxymethoxy)-1-adamantyl]oxy]-2-oxoethoxy]phenyl]-diphenylsulfanium?
The canonical SMILES for [4-[2-[[3-(methoxymethoxy)-1-adamantyl]oxy]-2-oxoethoxy]phenyl]-diphenylsulfanium is COCOC12CC3CC(C1)CC(OC(=O)COc1ccc([S+](c4ccccc4)c4ccccc4)cc1)(C3)C2.
What is the InChIKey of [4-[2-[[3-(methoxymethoxy)-1-adamantyl]oxy]-2-oxoethoxy]phenyl]-diphenylsulfanium?
The InChIKey is UVNOALJMVXAFMZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H35O5S/c1-34-23-36-31-17-24-16-25(18-31)20-32(19-24,22-31)37-30(33)21-35-26-12-14-29(15-13-26)38(27-8-4-2-5-9-27)28-10-6-3-7-11-28/h2-15,24-25H,16-23H2,1H3/q+1.
What are the key properties of [4-[2-[[3-(methoxymethoxy)-1-adamantyl]oxy]-2-oxoethoxy]phenyl]-diphenylsulfanium?
[4-[2-[[3-(methoxymethoxy)-1-adamantyl]oxy]-2-oxoethoxy]phenyl]-diphenylsulfanium has a molecular weight of 531.69 g/mol, XLogP of 6.42, 10 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[2-[[3-(methoxymethoxy)-1-adamantyl]oxy]-2-oxoethoxy]phenyl]-diphenylsulfanium is sourced from PubChem (CID 59602076), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).